Compound Detail
CHEMBL610292
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Oc1ccc2c3c1O[C@H]1[C@H](Nc4ccccc4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
Basic Information
| ChEMBL ID | CHEMBL610292 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFLCXMVISVDENK-PUKUCHAGSA-N |
4
Targets
4
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names
Molecular Properties
418.5
MW (Da)
3.44
ALogP
5
HBA
3
HBD
65.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | Ki | 8.85 | 8.85 | 1.4 | 1 |
| Kappa-type opioid receptor CHEMBL3952 | Ki | 8.66 | 8.66 | 2.2 | 1 |
| Delta-type opioid receptor CHEMBL269 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 8.11 | 8.11 | 7.8 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 100.0 | nM | - |
| Ke | 1.3 | nM | Cavia porcellus |
| Ke | 6.0 | nM | Cavia porcellus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | Ki | = | 1.4 | nM | 8.85 | Tested for binding activity against mu opioid receptor using [3H]DAMGO ligand | 8126697 |
| Kappa-type opioid receptor | Ki | = | 2.2 | nM | 8.66 | Tested for binding activity against kappa opioid receptor using [3H]U-69593 liga... | 8126697 |
| Delta-type opioid receptor | Ki | = | 4.5 | nM | 8.35 | Tested for binding activity against Opioid receptor delta 1 using [3H]DPDPE liga... | 8126697 |
| Delta-type opioid receptor | Ki | = | 7.8 | nM | 8.11 | Tested for binding activity against Opioid receptor delta 2 using [3H]DSLET liga... | 8126697 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8126697 | 10.1021/jm00031a006 | Delta-type opioid receptor | 4 |
| 8126697 | 10.1021/jm00031a006 | Mu-type opioid receptor | 3 |
| 8126697 | 10.1021/jm00031a006 | Kappa-type opioid receptor | 3 |
| 8126697 | 10.1021/jm00031a006 | Opioid receptors; mu & delta | 1 |
| 8126697 | 10.1021/jm00031a006 | Opioid receptors; delta & kappa | 1 |
Data from ChEMBL 36 via Core Engine